sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide

C23H27NaO9 — CID 159706911

IUPACsodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
SMILESCC(C)Oc1ccc(C(=O)O)cc1C=O.COC(=O)c1ccc(OC(C)C)c(C=O)c1.[Na+].[OH-]
InChIInChI=1S/C12H14O4.C11H12O4.Na.H2O/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12;;/h4-8H,1-3H3;3-7H,1-2H3,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyMYICRHRWBZJFOE-UHFFFAOYSA-M
MW470.45 g/mol
LogP0.88
Rot. Bonds8

About sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide

sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide (PubChem CID 159706911) has the molecular formula C23H27NaO9 and a molecular weight of 470.45 g/mol. Its IUPAC name is sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide.

Molecular Properties

Compound Namesodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
PubChem CID159706911
Molecular FormulaC23H27NaO9
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Namesodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
SMILESCC(C)Oc1ccc(C(=O)O)cc1C=O.COC(=O)c1ccc(OC(C)C)c(C=O)c1.[Na+].[OH-]
InChIInChI=1S/C12H14O4.C11H12O4.Na.H2O/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12;;/h4-8H,1-3H3;3-7H,1-2H3,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyMYICRHRWBZJFOE-UHFFFAOYSA-M
XLogP0.88
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
CID 170319050
4-ethoxy-3-formylbenzoic acid
CID 40655849
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 4-ethyl-3-formylbenzoate
CID 91332052
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
methyl 4-formyl-3-iodobenzoate
CID 131403378

Frequently Asked Questions

What is the IUPAC name of sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide?
The IUPAC name of sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide (CID 159706911) is sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide.
What is the SMILES notation for sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide?
The canonical SMILES for sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide is CC(C)Oc1ccc(C(=O)O)cc1C=O.COC(=O)c1ccc(OC(C)C)c(C=O)c1.[Na+].[OH-].
What is the InChIKey of sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide?
The InChIKey is MYICRHRWBZJFOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O4.C11H12O4.Na.H2O/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12;;/h4-8H,1-3H3;3-7H,1-2H3,(H,13,14);;1H2/q;;+1;/p-1.
What are the key properties of sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide?
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide has a molecular weight of 470.45 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide is sourced from PubChem (CID 159706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).